element(s): ['B', 'C', 'N'] AFLOW prototype label: A3B10C3_oP32_51_2ef_e3f3k_ek Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'y9', 'z9', 'y10', 'z10', 'y11', 'z11', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9862', '0.62783301', '1.085773', '0.3435412', '0.0049706804', '0.8367538', '0.51886648', '0.50762995', '0.83716347', '0.33378711', '0.0038039552', '0.24528825', '0.59553738', '0.74107126', '0.08906855', '0.74096808', '0.25295495', '0.24861964', '0.75462604'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N'] representative atom coordinates = [[0.25 0. 0.3435412 ] [0.25 0. 0.00497068] [0.25 0.5 0.50762995] [0.25 0. 0.8367538 ] [0.25 0.5 0.83716347] [0.25 0.5 0.33378711] [0.25 0.5 0.00380396] [0.25 0.24528825 0.59553738] [0.25 0.74107126 0.08906855] [0.25 0.74096808 0.25295495] [0.25 0. 0.51886648] [0.25 0.24861964 0.75462604]] spacegroup = 51 cell = [[7.9862, 0, 0], [0, 5.014, 0], [0, 0, 8.6712]] ========================================= Step Time Energy fmax BFGS: 0 17:30:36 -229.386002 4.816201 BFGS: 1 17:30:36 -230.046891 0.971682 BFGS: 2 17:30:36 -230.112909 0.809894 BFGS: 3 17:30:36 -230.154663 0.732744 BFGS: 4 17:30:36 -230.202520 0.653034 BFGS: 5 17:30:36 -230.238804 0.592382 BFGS: 6 17:30:36 -230.283567 0.500767 BFGS: 7 17:30:36 -230.326492 0.450536 BFGS: 8 17:30:36 -230.365186 0.387315 BFGS: 9 17:30:36 -230.397472 0.281765 BFGS: 10 17:30:36 -230.421092 0.172750 BFGS: 11 17:30:36 -230.433915 0.084029 BFGS: 12 17:30:36 -230.435699 0.040563 BFGS: 13 17:30:36 -230.436113 0.026171 BFGS: 14 17:30:36 -230.436253 0.013399 BFGS: 15 17:30:36 -230.436263 0.004958 BFGS: 16 17:30:36 -230.436265 0.004100 BFGS: 17 17:30:36 -230.436267 0.003520 BFGS: 18 17:30:36 -230.436267 0.003175 BFGS: 19 17:30:36 -230.436268 0.003108 BFGS: 20 17:30:37 -230.436270 0.002743 BFGS: 21 17:30:37 -230.436272 0.003965 BFGS: 22 17:30:37 -230.436275 0.003506 BFGS: 23 17:30:38 -230.436275 0.001670 BFGS: 24 17:30:38 -230.436276 0.000389 BFGS: 25 17:30:38 -230.436276 0.000239 BFGS: 26 17:30:39 -230.436276 0.000088 BFGS: 27 17:30:39 -230.436276 0.000025 BFGS: 28 17:30:39 -230.436276 0.000007 BFGS: 29 17:30:39 -230.436276 0.000001 BFGS: 30 17:30:40 -230.436276 0.000000 BFGS: 31 17:30:40 -230.436276 0.000000 BFGS: 32 17:30:41 -230.436276 0.000000 BFGS: 33 17:30:41 -230.436276 0.000000 Minimization converged after 33 steps. Maximum force component: 3.3621567196995276e-09 eV/Angstrom Maximum stress component: 3.1950428546265454e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[2.50000000e-01 0.00000000e+00 3.45166564e-01] [7.50000000e-01 1.13317655e-35 6.54833436e-01] [2.50000000e-01 0.00000000e+00 5.58630464e-03] [7.50000000e-01 9.98301277e-36 9.94413695e-01] [2.50000000e-01 5.00000000e-01 5.07270510e-01] [7.50000000e-01 5.00000000e-01 4.92729490e-01] [2.50000000e-01 2.75727089e-36 8.33092204e-01] [7.50000000e-01 1.00936394e-36 1.66907796e-01] [2.50000000e-01 5.00000000e-01 8.38849995e-01] [7.50000000e-01 5.00000000e-01 1.61150005e-01] [2.50000000e-01 5.00000000e-01 3.35183780e-01] [7.50000000e-01 5.00000000e-01 6.64816220e-01] [2.50000000e-01 5.00000000e-01 4.02144338e-03] [7.50000000e-01 5.00000000e-01 9.95978557e-01] [2.50000000e-01 2.41541559e-01 5.94094412e-01] [2.50000000e-01 7.58458441e-01 5.94094412e-01] [7.50000000e-01 2.41541559e-01 4.05905588e-01] [7.50000000e-01 7.58458441e-01 4.05905588e-01] [2.50000000e-01 7.41548119e-01 9.07191438e-02] [2.50000000e-01 2.58451881e-01 9.07191438e-02] [7.50000000e-01 7.41548119e-01 9.09280856e-01] [7.50000000e-01 2.58451881e-01 9.09280856e-01] [2.50000000e-01 7.42929952e-01 2.53910027e-01] [2.50000000e-01 2.57070048e-01 2.53910027e-01] [7.50000000e-01 7.42929952e-01 7.46089973e-01] [7.50000000e-01 2.57070048e-01 7.46089973e-01] [2.50000000e-01 0.00000000e+00 5.10500951e-01] [7.50000000e-01 0.00000000e+00 4.89499049e-01] [2.50000000e-01 2.51216531e-01 7.56885785e-01] [2.50000000e-01 7.48783469e-01 7.56885785e-01] [7.50000000e-01 2.51216531e-01 2.43114215e-01] [7.50000000e-01 7.48783469e-01 2.43114215e-01]] cellpar = Cell([[7.986200000000001, -1.1277967504941178e-36, 0.0], [1.2662807139729293e-37, 5.08031243249792, 0.0], [0.0, 0.0, 8.785148446993231]]) forces = [[-4.84270316e-53 6.83877800e-90 -7.39957373e-10] [ 0.00000000e+00 0.00000000e+00 7.39957373e-10] [ 3.45907369e-54 3.13098427e-32 9.21143717e-10] [-7.80405742e-70 -3.13098427e-32 -9.21143717e-10] [-1.56696038e-52 2.21283317e-89 -3.21265436e-09] [ 0.00000000e+00 0.00000000e+00 3.21265436e-09] [-9.27031748e-53 1.30913750e-89 1.15512999e-09] [ 0.00000000e+00 0.00000000e+00 -1.15512999e-09] [-2.27607049e-52 3.21422566e-89 -2.33583342e-09] [ 0.00000000e+00 0.00000000e+00 2.33583342e-09] [-1.72953684e-54 3.13098427e-32 2.53637955e-09] [ 0.00000000e+00 0.00000000e+00 -2.53637955e-09] [ 8.99359158e-53 -1.27005877e-89 3.36215672e-09] [ 0.00000000e+00 0.00000000e+00 -3.36215672e-09] [ 2.46093788e-32 -1.40291298e-09 9.10374998e-10] [-2.46093788e-32 1.40291298e-09 9.10374998e-10] [ 2.46093788e-32 -1.40291298e-09 -9.10374998e-10] [-2.46093788e-32 1.40291298e-09 -9.10374998e-10] [ 3.26488129e-49 1.16366639e-11 -9.59737808e-10] [-3.26662120e-49 -1.16366639e-11 -9.59737808e-10] [ 2.90046788e-49 1.16366639e-11 9.59737808e-10] [-2.90046788e-49 -1.16366639e-11 9.59737808e-10] [ 3.11275320e-47 1.11007249e-09 -2.80699519e-10] [ 1.23046894e-32 -1.11007249e-09 -2.80699519e-10] [-1.23046894e-32 1.11007249e-09 2.80699519e-10] [-2.76688374e-47 -1.11007249e-09 2.80699519e-10] [-2.52858286e-52 3.57081909e-89 -8.24443847e-11] [ 0.00000000e+00 0.00000000e+00 8.24443847e-11] [ 1.65709340e-47 5.90954730e-10 -4.71900380e-10] [-1.65706574e-47 -5.90954730e-10 -4.71900380e-10] [ 1.47296960e-47 5.90954730e-10 4.71900380e-10] [-1.47296960e-47 -5.90954730e-10 4.71900380e-10]] stress = [ 1.06233616e-31 3.19504285e-11 -2.75005020e-11 0.00000000e+00 0.00000000e+00 3.22267669e-49] energy per atom = -7.201133614148856 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0